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MgTi2CoO6

Alexandria ALEX

Alex-ID: agm010486569 · Space group: P-1 (#2)

Basic Information

Formula
MgTi2CoO6
Alex-ID
agm010486569
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
211.19
ų
Cell a
5.1029
Å
Cell b
5.5321
Å
Cell c
9.0927
Å
α angle
69.53
°
β angle
73.70
°
γ angle
62.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTi2CoO6
Mg
2.00 · 10.0%
Ti
4.00 · 20.0%
Co
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0010
eV/atom
Formation energy
-3.0090
eV/atom
Corrected total energy
-168.6955
eV
Raw total energy
-156.5200
eV

Electronic Structure

Indirect band gap
2.2821
eV
Direct band gap
2.3379
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0268
μB

Additional Information

Prototype ID

ABC2D6_2627_spg2

Decomposition

MgTi2O5 Ti(CoO2)2 MgTiO3

Computed at

2025-01-06 15:51:17

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010486569).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm010486569
data_agm010486569
_cell_length_a     5.10291
_cell_length_b     5.53210
_cell_length_c     9.09274
_cell_angle_alpha  69.52528
_cell_angle_beta   73.70106
_cell_angle_gamma  62.55457
_cell_volume       211.19207
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Mg1 Mg 0.53274 0.11564 0.82132 1.00000
  Mg2 Mg 0.46726 0.88436 0.17868 1.00000
  Ti1 Ti 0.71451 0.14067 0.42638 1.00000
  Ti2 Ti 0.21689 0.63997 0.92971 1.00000
  Ti3 Ti 0.78311 0.36003 0.07029 1.00000
  Ti4 Ti 0.28549 0.85933 0.57362 1.00000
  Co1 Co 0.03143 0.61073 0.32387 1.00000
  Co2 Co 0.96857 0.38927 0.67613 1.00000
  O1 O 0.50832 0.54029 0.71920 1.00000
  O2 O 0.00614 0.04388 0.21823 1.00000
  O3 O 0.03885 0.73636 0.52464 1.00000
  O4 O 0.53678 0.23576 0.02473 1.00000
  O5 O 0.06527 0.37272 0.88687 1.00000
  O6 O 0.56222 0.87500 0.38711 1.00000
  O7 O 0.99386 0.95612 0.78177 1.00000
  O8 O 0.49168 0.45971 0.28080 1.00000
  O9 O 0.46322 0.76424 0.97527 1.00000
  O10 O 0.96115 0.26364 0.47536 1.00000
  O11 O 0.43778 0.12500 0.61289 1.00000
  O12 O 0.93473 0.62728 0.11313 1.00000
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